Dihydroergotamine Tartrate
[CAS# 5989-77-5]

Identification

• Classification: Natural product >> Alkaloid
• Name: Dihydroergotamine Tartrate
• Synonyms: 9,10-Dihydroergotamine Tartrate; Bis(5'Alpha-Benzyl-9,10Alpha-Dihydro-12'-Hydroxy-2'-Methylergotaman-3',6',18-Trione) (R-(R*,R*))-Tartrate; Dihydroergotamine Tartrate (2:1)
• Molecular Formula: C₇₀H₈₀N₁₀O₁₆
• Molecular Weight: 1317.46
• CAS Registry Number: 5989-77-5
• EINECS: 227-816-1
• SMILES: [C@]56(O[C@@](NC(=O)[C@@H]1C[C@H]2[C@H](N(C1)C)CC3=C[NH]C4=CC=CC2=C34)(C(=O)N5[C@H](C(=O)N7[C@H]6CCC7)CC8=CC=CC=C8)C)O.[C@]%13%14(O[C@@](NC(=O)[C@@H]9C[C@H]%10[C@H](N(C9)C)CC%11=C[NH]C%12=CC=CC%10=C%11%12)(C(=O)N%13[C@H](C(=O)N%15[C@H]%14CCC%15)CC%16=CC=CC=C%16)C)O.[C@@H](O)([C@@H](O)C(=O)O)C(=O)O
• InChI: 1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1
• InChIKey: AYYQJUDESMECLY-QCMZQTNXSA-N

Properties

• Boiling point: 899.5°C at 760 mmHg (Cal.)
• Flash point: 497.8°C (Cal.)